Structure Database (LMSD)

Common Name
Montalicin H
Systematic Name
Synonyms
LM ID
LMPK03000089
Formula
C35H64O8
Exact Mass
Calculate m/z
612.46012
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Annonaceae acetogenins [PK03]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona montana (#49857)
Magnoliopsida (#3398)
Novel cytotoxic monotetrahydrofuranic Annonaceous acetogenins from Annona montana.,
Bioorg Med Chem, 2005
Pubmed ID: 15951184

String Representations

InChiKey (Click to copy)
ALDAFJSVJRYSMP-JEIOOLQYSA-N
InChi (Click to copy)
InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-17-31(39)33-21-22-34(43-33)32(40)18-15-12-13-16-28(36)25-30(38)20-19-29(37)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28?,29+,30?,31-,32+,33-,34+/m0/s1
SMILES (Click to copy)
C1=C(C[C@H](O)CCC(O)CC(O)CCCCC[C@@H](O)[C@@H]2O[C@H]([C@@H](O)CCCCCCCCCCCC)CC2)C(=O)O[C@H]1C

Other Databases

PubChem CID
171120601

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 654.38
Topological Polar Surface Area 140.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 8.32
Molar Refractivity 173.68

Admin

Created at
18th Jun 2020
Updated at
18th Jun 2020